GENERAL INFO

Title: TS_Dinaphtho_pentalene_1Fβ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471935
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C24H12F2
Calculation type: Geometry optimization TS
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -1121.25406331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.3191 0.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8995 -174.2383 -120.4619 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1121.25406331 Eh
Zero-point correction 0.280852 Eh
Thermal correction to Energy 0.298772 Eh
Thermal correction to Enthalpy 0.299716 Eh
Thermal correction to Gibbs Free Energy 0.235239 Eh
Sum of electronic and zero-point Energies -1120.973212 Eh
Sum of electronic and thermal Energies -1120.955291 Eh
Sum of electronic and thermal Enthalpies -1120.954347 Eh
Sum of electronic and thermal Free Energies -1121.018824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.3191 0.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8995 -174.2382 -120.4619 0.0000 0.0000 0.0000

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